Octahedral Rotation-Induced Ferroelectricity in Cation Ordered Perovskites

被引：321

作者：

Rondinelli, James M. ^{[1
]}

Fennie, Craig J. ^{[2
]}

机构：

[1] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA

[2] Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USA

来源：

ADVANCED MATERIALS | 2012年 / 24卷 / 15期

关键词：

perovskites; ferroelectricity; cation order; superlattices; density functional theory; OXIDE FLUORIDE ANIONS; OF-CENTER DISTORTIONS; AUGMENTED-WAVE METHOD; PHASE-TRANSITIONS; POLARIZATION; ELECTRONICS; PHYSICS; SOLIDS;

D O I：

10.1002/adma.201104674

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Electronic structure calculations based on density functional theory have uncovered a novel mechanism for inducing ferroelectric polarizations in cation ordered perovskites. We outline a materials selection strategy for designing this behavior. The guidelines are based on the octahedral rotations found in the two constituent oxides and the way the perovskite building blocks are interwoven to form the superlattice. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：1961 / 1968

页数：8

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